LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al__SM_811588957187_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -42.0929 0) to (29.7613 42.0929 5.72756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.61362 5.45596 5.72756 Created 440 atoms create_atoms CPU = 0.000324965 secs 440 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.61362 5.45596 5.72756 Created 440 atoms create_atoms CPU = 0.000189066 secs 440 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 25 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 32 atoms, new total = 848 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 25 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 11.8 | 11.8 | 11.8 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2816.5528 0 -2816.5528 4604.5186 71 0 -2837.6159 0 -2837.6159 -7614.5096 Loop time of 1.18352 on 1 procs for 71 steps with 848 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2816.55278741 -2837.61351117 -2837.61590402 Force two-norm initial, final = 24.7817 0.179466 Force max component initial, final = 4.39728 0.0130096 Final line search alpha, max atom move = 1 0.0130096 Iterations, force evaluations = 71 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1762 | 1.1762 | 1.1762 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042024 | 0.0042024 | 0.0042024 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003123 | | | 0.26 Nlocal: 848 ave 848 max 848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4178 ave 4178 max 4178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32816 ave 32816 max 32816 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65632 ave 65632 max 65632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65632 Ave neighs/atom = 77.3962 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.8 | 11.8 | 11.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71 0 -2837.6159 0 -2837.6159 -7614.5096 14350.276 76 0 -2837.8433 0 -2837.8433 -1959.1309 14240.355 Loop time of 0.044868 on 1 procs for 5 steps with 848 atoms 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2837.61590402 -2837.84208702 -2837.84331923 Force two-norm initial, final = 82.7034 1.09051 Force max component initial, final = 63.5253 0.986604 Final line search alpha, max atom move = 0.000180674 0.000178254 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044217 | 0.044217 | 0.044217 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000495 | | | 1.10 Nlocal: 848 ave 848 max 848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4262 ave 4262 max 4262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33152 ave 33152 max 33152 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66304 ave 66304 max 66304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66304 Ave neighs/atom = 78.1887 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 25 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.68 | 10.68 | 10.68 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2837.8433 0 -2837.8433 -1959.1309 Loop time of 1.90735e-06 on 1 procs for 0 steps with 848 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 848 ave 848 max 848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4262 ave 4262 max 4262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33368 ave 33368 max 33368 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66736 ave 66736 max 66736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66736 Ave neighs/atom = 78.6981 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.68 | 10.68 | 10.68 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -2837.8433 -2837.8433 29.663289 84.185746 5.7024691 -1959.1309 -1959.1309 110.63689 -5942.4305 -45.599092 2.6906319 638.67894 Loop time of 9.53674e-07 on 1 procs for 0 steps with 848 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 848 ave 848 max 848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4262 ave 4262 max 4262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33368 ave 33368 max 33368 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66736 ave 66736 max 66736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66736 Ave neighs/atom = 78.6981 Neighbor list builds = 0 Dangerous builds = 0 848 -2837.84331923001 eV 2.69063191682907 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01